benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate

C15H18FNO5 — CID 118217987

IUPACbenzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1[C@@H](F)[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18FNO5/c1-10(18)21-9-12-14(16)13(19)7-17(12)15(20)22-8-11-5-3-2-4-6-11/h2-6,12-14,19H,7-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyUXARTINWWHTVFF-MGPQQGTHSA-N
MW311.31 g/mol
LogP1.27
Rot. Bonds4

About benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate

benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 118217987) has the molecular formula C15H18FNO5 and a molecular weight of 311.31 g/mol. Its IUPAC name is benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
PubChem CID118217987
Molecular FormulaC15H18FNO5
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Namebenzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1[C@@H](F)[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18FNO5/c1-10(18)21-9-12-14(16)13(19)7-17(12)15(20)22-8-11-5-3-2-4-6-11/h2-6,12-14,19H,7-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyUXARTINWWHTVFF-MGPQQGTHSA-N
XLogP1.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate (CID 118217987) is benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate is CC(=O)OC[C@@H]1[C@@H](F)[C@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UXARTINWWHTVFF-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H18FNO5/c1-10(18)21-9-12-14(16)13(19)7-17(12)15(20)22-8-11-5-3-2-4-6-11/h2-6,12-14,19H,7-9H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 311.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118217987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).